4-tert-butyl-1-(8,8-dimethyl-7-oxononyl)-5-methylidenepyrrolidin-2-one

C20H35NO2 — CID 167219853

IUPAC4-tert-butyl-1-(8,8-dimethyl-7-oxononyl)-5-methylidenepyrrolidin-2-one
SMILESC=C1C(C(C)(C)C)CC(=O)N1CCCCCCC(=O)C(C)(C)C
InChIInChI=1S/C20H35NO2/c1-15-16(19(2,3)4)14-18(23)21(15)13-11-9-8-10-12-17(22)20(5,6)7/h16H,1,8-14H2,2-7H3
InChIKeyNOZQUCKDOHBFAW-UHFFFAOYSA-N
MW321.50 g/mol
LogP4.96
Rot. Bonds7

About 4-tert-butyl-1-(8,8-dimethyl-7-oxononyl)-5-methylidenepyrrolidin-2-one

4-tert-butyl-1-(8,8-dimethyl-7-oxononyl)-5-methylidenepyrrolidin-2-one (PubChem CID 167219853) has the molecular formula C20H35NO2 and a molecular weight of 321.50 g/mol. Its IUPAC name is 4-tert-butyl-1-(8,8-dimethyl-7-oxononyl)-5-methylidenepyrrolidin-2-one.

Molecular Properties

Compound Name4-tert-butyl-1-(8,8-dimethyl-7-oxononyl)-5-methylidenepyrrolidin-2-one
PubChem CID167219853
Molecular FormulaC20H35NO2
Molecular Weight321.50 g/mol
Exact Mass321.27
IUPAC Name4-tert-butyl-1-(8,8-dimethyl-7-oxononyl)-5-methylidenepyrrolidin-2-one
SMILESC=C1C(C(C)(C)C)CC(=O)N1CCCCCCC(=O)C(C)(C)C
InChIInChI=1S/C20H35NO2/c1-15-16(19(2,3)4)14-18(23)21(15)13-11-9-8-10-12-17(22)20(5,6)7/h16H,1,8-14H2,2-7H3
InChIKeyNOZQUCKDOHBFAW-UHFFFAOYSA-N
XLogP4.96
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.50
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-(8,8-dimethyl-7-oxononyl)-5-methylidenepyrrolidin-2-one?
The IUPAC name of 4-tert-butyl-1-(8,8-dimethyl-7-oxononyl)-5-methylidenepyrrolidin-2-one (CID 167219853) is 4-tert-butyl-1-(8,8-dimethyl-7-oxononyl)-5-methylidenepyrrolidin-2-one.
What is the SMILES notation for 4-tert-butyl-1-(8,8-dimethyl-7-oxononyl)-5-methylidenepyrrolidin-2-one?
The canonical SMILES for 4-tert-butyl-1-(8,8-dimethyl-7-oxononyl)-5-methylidenepyrrolidin-2-one is C=C1C(C(C)(C)C)CC(=O)N1CCCCCCC(=O)C(C)(C)C.
What is the InChIKey of 4-tert-butyl-1-(8,8-dimethyl-7-oxononyl)-5-methylidenepyrrolidin-2-one?
The InChIKey is NOZQUCKDOHBFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO2/c1-15-16(19(2,3)4)14-18(23)21(15)13-11-9-8-10-12-17(22)20(5,6)7/h16H,1,8-14H2,2-7H3.
What are the key properties of 4-tert-butyl-1-(8,8-dimethyl-7-oxononyl)-5-methylidenepyrrolidin-2-one?
4-tert-butyl-1-(8,8-dimethyl-7-oxononyl)-5-methylidenepyrrolidin-2-one has a molecular weight of 321.50 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(8,8-dimethyl-7-oxononyl)-5-methylidenepyrrolidin-2-one is sourced from PubChem (CID 167219853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).